Article ID Journal Published Year Pages File Type
5394308 Computational and Theoretical Chemistry 2017 7 Pages PDF
Abstract
► The mechanism and substituent effects on the aminolysis reaction are studied. ► Using the B3LYP/6-31+G(d,p) method in the gas phase. ► Using Single-point computations at the MP2/6-311++G(d,p) level. ► Two pathways are considered: the concerted and the neutral stepwise mechanisms.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Theoretical study on the aminolysis of p-substituted phenyl acetates with dimeric ammonia in vacuo and acetonitrile
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